GENERAL INFO

Title: 000136740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -418.587930742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3952 2.5799 0.0000 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7963 -50.6433 -62.6531 4.4357 -0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -418.587936296 Eh
Zero-point correction 0.142781 Eh
Thermal correction to Energy 0.150435 Eh
Thermal correction to Enthalpy 0.151379 Eh
Thermal correction to Gibbs Free Energy 0.110759 Eh
Sum of electronic and zero-point Energies -418.445155 Eh
Sum of electronic and thermal Energies -418.437501 Eh
Sum of electronic and thermal Enthalpies -418.436557 Eh
Sum of electronic and thermal Free Energies -418.477177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4803 -2.4639 0.0000 4.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5285 -50.6778 -62.6530 4.5704 0.0004 0.0001

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